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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7064
CHEMBL7064
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H8N2O

Additional synonyms for CHEMBL7064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1c2ccccc2c3n[nH]c4cccc1c34
Standard InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11( ...
Download InChI
Standard InChI Key ACPOUJIDANTYHO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL7064

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
220.2 220.0637 2.99 0 45.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.75 - 3.08 3.08 3 17 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL7064. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ACPOUJIDANTYHO-UHFFFAOYSA-N
PubChem SID: 103905675 SID: 11111809 SID: 11114107 SID: 117321 SID: 124881463 SID: 124881465 SID: 124881466 SID: 144203818 SID: 26752203 SID: 26752204 SID: 50104867 SID: 50104868 SID: 85231230 SID: 90341633
Wikipedia 1,9-Pyrazoloanthrone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7064



BindingDB 50433916 16018
Brenda 5385 14439 155385 123218
ChEBI 90695
DrugBank DB01782
eMolecules 594393 5778544
EPA CompTox Dashboard DTXSID2040525
FDA SRS 1TW30Y2766
Guide to Pharmacology 5273
IBM Patent System 42D14587F682EB7F15F51569584789EB E45364873BCCD34A788C66B03257DDAD
LINCS LSM-1163
Mcule MCULE-7820194475
MolPort MolPort-000-628-456 MolPort-009-019-397 MolPort-002-914-349
Nikkaji J55.382D
PDBe 537
PubChem 8515
PubChem: Thomson Pharma 15172126
Selleck SP600125
SureChEMBL SCHEMBL170980
ZINC ZINC000096298875

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ACPOUJIDANTYHO-UHFFFAOYSA-N spacer
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